GENERAL INFO

Title: 000257943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrClO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -895.730423156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2819 -2.3750 -0.6923 3.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6766 -80.0292 -89.4402 -7.9222 -4.1071 -2.2243

JOB |

Energies

Energy Value Units
SCF Done: -895.730425383 Eh
Zero-point correction 0.143263 Eh
Thermal correction to Energy 0.155133 Eh
Thermal correction to Enthalpy 0.156077 Eh
Thermal correction to Gibbs Free Energy 0.102122 Eh
Sum of electronic and zero-point Energies -895.587162 Eh
Sum of electronic and thermal Energies -895.575293 Eh
Sum of electronic and thermal Enthalpies -895.574349 Eh
Sum of electronic and thermal Free Energies -895.628303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1090 2.5944 0.3860 3.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8485 -79.6897 -87.9374 10.1462 3.3406 -2.5992

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